Introduction: Stability, symmetry, homogeneity and quantization as the requirements of natural changes - Born - Haber cycle – Energetic – kinetics - Principles of spectra.
Computational techniques: Introduction to molecular descriptors, computational chemistry problems involving iterative methods, matrix algebra, Curve fitting.
Molecular mechanics: Basic theory - Harmonic oscillator – Parameterization - Energy equations - Principle of coupling - Matrix formalism for two masses - Hessian matrix - enthalpy of formation - enthalpy of reactions.
Introduction to Quantum mechanics - Schrodinger equation - Position and momentum - MO formation - Operators and the Hamiltonian operator - The quantum oscillator - Oscillator Eigen value problems - Quantum numbers - labeling of atomic electrons.
Molecular Symmetry: Elements of symmetry - Point groups - Determination of point groups of molecules.
Huckel’s MO theory: Approximate and exact solution of Schrodinger equation - Expectation value of energy - Huckel’s theory and the LCAO approximation - Homogeneous simultaneous equations - Secular matrix - Jacobi method - Eigen vectors: Matrix as operator - Huckel’s coefficient matrix - Wheeland’s method - Hoffmann’s EHT method - Chemical applications such as bond length, bond energy, charge density, dipole moment, Resonance energy.
Self consistent fields: Elements of secular matrix - Variational calculations - Semi empirical methods - PPP self consistent field calculation - Slater determinants - Hartree equation - Fock equation – Roothaan - Hall equation - Semi empirical models and approximations.
Ab-initio calculations: Gaussian implementations – Gamess - Thermodynamic functions - Koopman’s theorem - Isodesmic reactions, DFT for larger molecules - Computer aided assignments/mini projects with softwares - Introduction to HPC in Chemical calculations.
Molecular modelling software engineering - Modeling of molecules and processes - Signals and signal processing in Chemistry - QSAR studies and generation of molecular descriptors - Applications of chemical data mining - Familiarization with open source softwares useful for molecular modeling - Introduction to molecular simulation - M.D. simulation.